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FeMo2

Alexandria ALEX

Alex-ID: agm005472152 · Space group: C2/m (#12)

Basic Information

Formula
FeMo2
Alex-ID
agm005472152
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.01
ų
Cell a
5.3555
Å
Cell b
5.3555
Å
Cell c
6.2662
Å
α angle
74.68
°
β angle
74.68
°
γ angle
29.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMo2
Fe
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
0.2039
eV/atom
Corrected total energy
-59.0265
eV
Raw total energy
-59.0265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.2228
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_1951_spg12

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-20 19:37:02.319859

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005472152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005472152
data_agm005472152
_cell_length_a     5.35553
_cell_length_b     5.35553
_cell_length_c     6.26618
_cell_angle_alpha  74.68326
_cell_angle_beta   74.68326
_cell_angle_gamma  29.45270
_cell_volume       85.01132
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.01698 0.01698 0.19999 1.00000
  Fe2 Fe 0.98302 0.98302 0.80001 1.00000
  Mo1 Mo 0.36794 0.36794 0.55063 1.00000
  Mo2 Mo 0.66952 0.66952 0.88766 1.00000
  Mo3 Mo 0.33048 0.33048 0.11234 1.00000
  Mo4 Mo 0.63206 0.63206 0.44937 1.00000
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